10967/238 - QDB Compounds

QsarDB Repository

Drgan, V.; Župerl, Š.; Vračko, M.; Como, F.; Novič, M. Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR QSAR Environ. Res. 2016, 27, 501–519.

Compound

ID:491
Name:isopropyl methacrylate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H12O2/c1-5(2)7(8)9-6(3)4/h6H,1H2,2-4H3

Properties

pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [mmol/L]

ValueSource or prediction
0.528

experimental value
1.271

Model.2: Model with 18x18 neurons (Training set)
0.606

Model.8: Model with 25x25 neurons (Training set)